› 2bz9

X-ray diffraction
2.21Å resolution

Ligand-free structure of sterol 14alpha-demethylase from Mycobacterium tuberculosis in P2(1) space group

Released:
DOI: 10.2210/pdb2bz9/pdb
PDB entry 2bz9 coloured by chain, front view.
PDB entry 2bz9 coloured by chain, side view.
PDB entry 2bz9 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Small-molecule scaffolds for CYP51 inhibitors identified by high-throughput screening and defined by X-ray crystallography.
Podust LM, von Kries JP, Eddine AN, Kim Y, Yermalitskaya LV, Kuehne R, Ouellet H, Warrier T, Alteköster M, Lee JS, Rademann J, Oschkinat H, Kaufmann SH, Waterman MR
Antimicrob Agents Chemother 51 3915-23 (2007)
PMID: 17846131

Function and Biology Details

Reaction catalysed: 
(1a) a 14-alpha-methylsteroid + 2 reduced ferredoxin [iron-sulfur] cluster + 2 H(+) + O(2) = a 14-alpha-hydroxymethylsteroid + 2 oxidized ferredoxin [iron-sulfur] cluster + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162005 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14alpha-demethylase Chains: A, B
Molecule details ›
Chains: A, B
Length: 455 amino acids
Theoretical weight: 51.48 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WPP9 (Residues: 1-451; Coverage: 100%)
Gene names: MTCY369.09c, Rv0764c, cyp51
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

1 bound ligand:
Ligand HEM 2 x HEM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P21
Unit cell:
a: 38.91Å b: 110.34Å c: 99.627Å
α: 90° β: 90.67° γ: 90°
R-values:
R R work R free
0.215 0.215 0.275
Expression system: Escherichia coli

Quick links

Citations

10 review citations

Conformational plasticity and structure/function relationships in cytochromes P450.
Pochapsky et al. (2010)
9 more

4 mentions without citation

Three-dimensional model of lanosterol 14 alpha-demethylase from Cryptococcus neoformans: active-site characterization and insights into azole binding.
Sheng et al. (2009)
3 more